5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

C23H28N4OS — CID 139776016

IUPAC5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCOc1ccc(CCN2CCC(c3nnc4n3CCCc3sccc3-4)CC2)cc1
InChIInChI=1S/C23H28N4OS/c1-28-19-6-4-17(5-7-19)8-13-26-14-9-18(10-15-26)22-24-25-23-20-11-16-29-21(20)3-2-12-27(22)23/h4-7,11,16,18H,2-3,8-10,12-15H2,1H3
InChIKeyPRAKDFSDMKHFJA-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.38
Rot. Bonds5

About 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (PubChem CID 139776016) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.

Molecular Properties

Compound Name5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
PubChem CID139776016
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCOc1ccc(CCN2CCC(c3nnc4n3CCCc3sccc3-4)CC2)cc1
InChIInChI=1S/C23H28N4OS/c1-28-19-6-4-17(5-7-19)8-13-26-14-9-18(10-15-26)22-24-25-23-20-11-16-29-21(20)3-2-12-27(22)23/h4-7,11,16,18H,2-3,8-10,12-15H2,1H3
InChIKeyPRAKDFSDMKHFJA-UHFFFAOYSA-N
XLogP4.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene with MolForge

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Related Compounds

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4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
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3-Benzylsulfanyl-4-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The IUPAC name of 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (CID 139776016) is 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.
What is the SMILES notation for 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The canonical SMILES for 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is COc1ccc(CCN2CCC(c3nnc4n3CCCc3sccc3-4)CC2)cc1.
What is the InChIKey of 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The InChIKey is PRAKDFSDMKHFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-28-19-6-4-17(5-7-19)8-13-26-14-9-18(10-15-26)22-24-25-23-20-11-16-29-21(20)3-2-12-27(22)23/h4-7,11,16,18H,2-3,8-10,12-15H2,1H3.
What are the key properties of 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene has a molecular weight of 408.57 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is sourced from PubChem (CID 139776016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).